(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C23H26N2O4S — CID 40884683

IUPAC(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-13(14-9-7-6-8-10-14)24-20(26)19-23(2,3)30-22-15-11-12-16(28-4)18(29-5)17(15)21(27)25(19)22/h6-13,19,22H,1-5H3,(H,24,26)/t13-,19-,22+/m1/s1
InChIKeyXIGLTUDNIPUDGN-PXROXKMBSA-N
MW426.54 g/mol
LogP3.93
Rot. Bonds5

About (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40884683) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40884683
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-13(14-9-7-6-8-10-14)24-20(26)19-23(2,3)30-22-15-11-12-16(28-4)18(29-5)17(15)21(27)25(19)22/h6-13,19,22H,1-5H3,(H,24,26)/t13-,19-,22+/m1/s1
InChIKeyXIGLTUDNIPUDGN-PXROXKMBSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884684
(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 6352317
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-phenylethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3405957
N-cyclopropyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4303542
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
N-(4-acetamidophenyl)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 45370828
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7093035
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3815559
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3739440
(3R,9bS)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074308
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093026

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40884683) is (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is XIGLTUDNIPUDGN-PXROXKMBSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-13(14-9-7-6-8-10-14)24-20(26)19-23(2,3)30-22-15-11-12-16(28-4)18(29-5)17(15)21(27)25(19)22/h6-13,19,22H,1-5H3,(H,24,26)/t13-,19-,22+/m1/s1.
What are the key properties of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40884683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).